2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid

C14H25NO2S — CID 91365522

IUPAC2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
SMILESCCC1CC(SC2CCCCC2)CN1CC(=O)O
InChIInChI=1S/C14H25NO2S/c1-2-11-8-13(9-15(11)10-14(16)17)18-12-6-4-3-5-7-12/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyVLOPEBWTPRIRAF-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.99
Rot. Bonds5

About 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid

2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid (PubChem CID 91365522) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
PubChem CID91365522
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
SMILESCCC1CC(SC2CCCCC2)CN1CC(=O)O
InChIInChI=1S/C14H25NO2S/c1-2-11-8-13(9-15(11)10-14(16)17)18-12-6-4-3-5-7-12/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyVLOPEBWTPRIRAF-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 20680525
2-[(1-Methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 22056680
3-Pentyl-1,3-thiazolidine-4-carboxylic acid
CID 68916586
3-Butyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 70915112
(4R)-3-dodecan-5-yl-1,3-thiazolidine-4-carboxylic acid
CID 174164554
(4R)-3-nonyl-1,3-thiazolidine-4-carboxylic acid
CID 176336665
(4R)-3-dodecyl-1,3-thiazolidine-4-carboxylic acid
CID 176336668
2-[Cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838201
2-[(1,1-Dioxothiolan-3-yl)-hexylamino]acetic acid
CID 60840739
2-[Methyl(thian-3-yl)amino]acetic acid
CID 65056589
2-[Propan-2-yl(thian-3-yl)amino]acetic acid
CID 65056697
2-[Propan-2-yl(thian-4-yl)amino]acetic acid
CID 65056986

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid (CID 91365522) is 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid is CCC1CC(SC2CCCCC2)CN1CC(=O)O.
What is the InChIKey of 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid?
The InChIKey is VLOPEBWTPRIRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-2-11-8-13(9-15(11)10-14(16)17)18-12-6-4-3-5-7-12/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid?
2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid has a molecular weight of 271.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 91365522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).